3-[[(3S)-3-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[(3S)-3-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]benzoic acid Openeye Name: 3-[[(3S)-3-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-hydroxy-4-oxo-butyl]carbamoylamino]benzoic acid CAS Name: 3-[[[[(3S)-3-[[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-4-hydroxy-4-oxobutyl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[(3S)-3-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-hydroxy-4-oxobutyl]carbamoylamino]benzoic acid Traditional Name: 3-[[(3S)-3-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-hydroxy-4-keto-butyl]carbamoylamino]benzoic acid Formula: C27H28N8O6 MolecularWeight: 560.56122

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)NCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)NCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

InChI

InChI=1S/C27H28N8O6/c28-21-20-17(13-31-22(20)35-26(29)34-21)9-6-14-4-7-15(8-5-14)23(36)33-19(25(39)40)10-11-30-27(41)32-18-3-1-2-16(12-18)24(37)38/h1-5,7-8,12-13,19H,6,9-11H2,(H,33,36)(H,37,38)(H,39,40)(H2,30,32,41)(H5,28,29,31,34,35)/t19-/m0/s1